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chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
atomic_numbers
sequence
elements
sequence
elements_ratios
sequence
nelements
int32
nsites
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cell
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positions
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pbc
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dimension_types
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nperiodic_dimensions
int32
structure_hash
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multiplicity
int32
software
string
method
string
adsorption_energy
float64
atomic_forces
sequence
atomization_energy
float64
cauchy_stress
sequence
cauchy_stress_volume_normalized
bool
electronic_band_gap
float64
electronic_band_gap_type
string
energy
float64
formation_energy
float64
max_force_norm
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mean_force_norm
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property_object_metadata
string
property_object_metadata_id
string
property_object_last_modified
timestamp[ns]
property_object_hash
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property_object_id
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configuration_metadata
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configuration_metadata_id
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configuration_labels
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configuration_names
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configuration_dataset_ids
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configuration_last_modified
timestamp[ns]
configuration_hash
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configuration_id
string
dataset_name
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dataset_authors
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dataset_description
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dataset_elements
sequence
dataset_nelements
int32
dataset_nproperty_objects
int64
dataset_nconfigurations
int32
dataset_nsites
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dataset_adsorption_energy_count
int64
dataset_atomic_forces_count
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dataset_atomization_energy_count
int64
dataset_cauchy_stress_count
int64
dataset_electronic_band_gap_count
int64
dataset_energy_count
int64
dataset_energy_mean
float64
dataset_energy_variance
float64
dataset_formation_energy_count
int64
dataset_last_modified
timestamp[ns]
dataset_dimension_types
sequence
dataset_nperiodic_dimensions
sequence
dataset_publication_year
string
dataset_total_elements_ratios
sequence
dataset_license
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dataset_links
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dataset_doi
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dataset_hash
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dataset_id
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dataset_extended_id
string
C7H11NO
C7H11NO
A11B7CD
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MD_2603606962396995252223233
2024-08-16T15:21:55
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[ "CHON_3588" ]
[ "DS_3td9plyix4ib_0" ]
2023-12-02T00:08:55
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CO_1901888820182544255684027
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C5H8N2O
C5H8N2O
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MD_1050083842533186217009866
2024-08-16T15:17:26
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[ "CHON_1267" ]
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2023-12-02T00:08:55
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CO_7315267198545213559351068
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C3H4N4O2
C3H4N4O2
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MD_2603606962396995252223233
2024-08-16T15:02:37
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[ "CHON_4053" ]
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2023-12-02T00:08:55
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CO_1168676942088623466381257
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
CH3NO
CH3NO
A3BCD
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MD_1086845055867124744315202
2024-08-16T14:53:15
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2023-12-02T00:08:55
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CO_3544285516221712896514876
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
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[ 0, 3 ]
2023
[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C7H11NO
C7H11NO
A11B7CD
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MD_2603606962396995252223233
2024-08-16T14:28:17
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2023-12-02T00:08:55
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CO_5758442031593619693949091
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
4
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[ 0, 3 ]
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[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C5H6N2O
C5H6N2O
A6B5C2D
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MD_1050083842533186217009866
2024-08-16T15:35:28
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PO_5901061658002229532986513
null
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2023-12-02T00:08:55
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CO_1214228355297846213211249
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
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2023-12-01T19:09:12
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C6H7NO
C6H7NO
A7B6CD
[ 6, 6, 6, 6, 7, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4, 0.4666666666666667, 0.06666666666666667, 0.06666666666666667 ]
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MD_1050083842533186217009866
2024-08-16T14:54:29
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2023-12-02T00:08:55
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CO_5875829753752818250057980
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C3H5N5O
C3H5N5O
A5B5C3D
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Gaussian
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MD_2603606962396995252223233
2024-08-16T14:28:38
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2023-12-02T00:08:55
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CO_4743052369651207304842401
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C4H9NO3
C4H9NO3
A9B4C3D
[ 7, 6, 8, 8, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
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MD_1050083842533186217009866
2024-08-16T15:22:35
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PO_1410677062939420336230209
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[ "CHON_1798" ]
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2023-12-02T00:08:55
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CO_1139716736235957920987320
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
4
3,778
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2023-12-01T19:09:12
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2023
[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C7H7NO
C7H7NO
A7B7CD
[ 6, 6, 6, 6, 6, 6, 8, 6, 7, 1, 1, 1, 1, 1, 1, 1 ]
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MD_2603606962396995252223233
2024-08-16T14:32:20
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2023-12-02T00:08:55
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CO_7260383426683145740065958
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
4
3,778
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19,694,065.557605
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2023-12-01T19:09:12
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2023
[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C7H11NO
C7H11NO
A11B7CD
[ 6, 6, 6, 8, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
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MD_2603606962396995252223233
2024-08-16T14:16:21
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2023-12-02T00:08:55
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CO_1003818049929453111158687
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
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3,778
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19,694,065.557605
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2023-12-01T19:09:12
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[ 0, 3 ]
2023
[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C6H7NO2
C6H7NO2
A7B6C2D
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[ 0.375, 0.4375, 0.0625, 0.125 ]
4
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2024-08-16T14:23:03
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2023-12-02T00:08:55
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CO_9023954202436622467841302
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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C6H9NO
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MD_2603606962396995252223233
2024-08-16T14:48:48
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2023-12-02T00:08:55
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CO_1135464501286960783445494
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C6H7NO2
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MD_2603606962396995252223233
2024-08-16T15:19:53
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2023-12-02T00:08:55
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CO_1066071617093517344087936
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C4H4N2O3
C4H4N2O3
A4B4C3D2
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Gaussian
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MD_2603606962396995252223233
2024-08-16T15:16:38
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2023-12-02T00:08:55
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CO_8192304871016742019928866
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
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[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C3H5NO
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Gaussian
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MD_2603606962396995252223233
2024-08-16T15:07:15
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2023-12-02T00:08:55
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CO_3656353367981819979660799
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
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2023
[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C5H7NO
C5H7NO
A7B5CD
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MD_3844258920615407798638305
2024-08-16T14:26:14
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2023-12-02T00:08:55
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CO_4746864581814531595865712
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
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2023-12-01T19:09:12
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2023
[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C7H11NO
C7H11NO
A11B7CD
[ 6, 6, 7, 6, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.35, 0.55, 0.05, 0.05 ]
4
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[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
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Gaussian
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MD_2603606962396995252223233
2024-08-16T14:58:16
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PO_6957221435598260146460643
null
null
null
[ "CHON_3556" ]
[ "DS_3td9plyix4ib_0" ]
2023-12-02T00:08:55
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CO_5774997345660959888909068
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
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3,778
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19,694,065.557605
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2023-12-01T19:09:12
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[ 0, 3 ]
2023
[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C2H3NO3
C2H3NO3
A3B3C2D
[ 6, 6, 8, 8, 8, 7, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.2222222222222222, 0.3333333333333333, 0.1111111111111111, 0.3333333333333333 ]
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Gaussian
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MD_1086845055867124744315202
2024-08-16T14:18:15
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[ "CHON_1028" ]
[ "DS_3td9plyix4ib_0" ]
2023-12-02T00:08:55
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CO_1506058805656963481651154
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
4
3,778
5,216
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3,778
0
3,778
0
3,778
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19,694,065.557605
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2023-12-01T19:09:12
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C7H11NO
C7H11NO
A11B7CD
[ 6, 6, 8, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.35, 0.55, 0.05, 0.05 ]
4
20
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
[ [ 2.655402, -0.541733, -0.052237 ], [ 1.441842, 0.368541, 0.057627 ], [ 1.510543, 1.526372, 0.433177 ], [ 0.25845, -0.193226, -0.33173 ], [ -0.189187, -1.596733, -0.433331 ], [ -1.611213, -1.12343, -0.108017 ], [ -1.613527, -0.344641, 1.18864 ], [ -1.087602, 0.312338, -0.058099 ], [ -1.570847, 1.601008, -0.648992 ], [ 3.553964, 0.075236, -0.044222 ], [ 2.694103, -1.221942, 0.806324 ], [ 2.631729, -1.152871, -0.959088 ], [ -0.076872, -1.998648, -1.446208 ], [ 0.273392, -2.286511, 0.282726 ], [ -2.511457, -1.503457, -0.570648 ], [ -2.592488, -0.004144, 1.511774 ], [ -0.93861, -0.612444, 1.997541 ], [ -1.039486, 2.441972, -0.195955 ], [ -1.393853, 1.627548, -1.729142 ], [ -2.643125, 1.724767, -0.469957 ] ]
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Gaussian
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{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
MD_2603606962396995252223233
2024-08-16T14:48:00
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PO_4133127241507830615112713
null
null
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[ "CHON_286" ]
[ "DS_3td9plyix4ib_0" ]
2023-12-02T00:08:55
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CO_3967127701235336148936056
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
4
3,778
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19,694,065.557605
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2023-12-01T19:09:12
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C5H4N2O
C5H4N2O
A5B4C2D
[ 8, 6, 6, 7, 7, 6, 6, 6, 1, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.4166666666666667, 0.3333333333333333, 0.16666666666666666, 0.08333333333333333 ]
4
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1
Octopus
DFT
null
[]
null
[]
null
null
null
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null
null
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{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
MD_3844258920615407798638305
2024-08-16T14:45:52
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PO_3410052609522182297371202
null
null
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[ "CHON_4340" ]
[ "DS_3td9plyix4ib_0" ]
2023-12-02T00:08:55
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CO_5222822943987027894043197
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
4
3,778
5,216
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3,778
0
3,778
0
3,778
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19,694,065.557605
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2023-12-01T19:09:12
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
12427665942540943692260093840004557363351959765797893114955294245232307404454574137477315941636871194392209692371064661313044494904803315075750303826757694
DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C5H7NO3
C5H7NO3
A7B5C3D
[ 7, 1, 1, 1, 6, 6, 6, 8, 6, 6, 8, 8, 1, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.3125, 0.4375, 0.0625, 0.1875 ]
4
16
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
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Gaussian
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[]
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{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
MD_2603606962396995252223233
2024-08-16T15:19:12
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PO_4418152475114511486480429
null
null
null
[ "CHON_1369" ]
[ "DS_3td9plyix4ib_0" ]
2023-12-02T00:08:55
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CO_1703233101320591607331381
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
4
3,778
5,216
96,736
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3,778
0
3,778
0
3,778
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19,694,065.557605
0
2023-12-01T19:09:12
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C6H9NO2
C6H9NO2
A9B6C2D
[ 6, 6, 8, 6, 6, 6, 7, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.3333333333333333, 0.5, 0.05555555555555555, 0.1111111111111111 ]
4
18
[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]
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Gaussian
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null
[]
null
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null
null
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{"method_functional": "HYB_GGA_XC_B3LYP", "hash": "2603606962396995252223233721056331920148283036663714759082281407633048653260908427923877970298895596628211886349647056563628085348439042899413221234778918", "id": "MD_2603606962396995252223233"}
MD_2603606962396995252223233
2024-08-16T14:55:29
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PO_8315148345034282624393463
null
null
null
[ "CHON_1528" ]
[ "DS_3td9plyix4ib_0" ]
2023-12-02T00:08:55
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CO_9772447246443830492578323
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
4
3,778
5,216
96,736
0
3,778
0
3,778
0
3,778
-8,376.836282
19,694,065.557605
0
2023-12-01T19:09:12
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
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2024-08-16T14:26:33
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CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
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MIT
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DS_3td9plyix4ib_0
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C6H11NO
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CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
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2024-08-16T14:17:02
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CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
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C5H7NO2
C5H7NO2
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2024-08-16T15:09:01
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CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
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MIT
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C7H11NO
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2024-08-16T14:14:59
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2023-12-02T00:08:55
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CO_2390320737702047974714076
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
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MIT
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C4H6N2O3
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MD_2603606962396995252223233
2024-08-16T14:17:35
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PO_1129129204273254082347129
null
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[ "CHON_817" ]
[ "DS_3td9plyix4ib_0" ]
2023-12-02T00:08:55
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CO_4838127981854908221487529
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
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2023-12-01T19:09:12
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C7H13NO
C7H13NO
A13B7CD
[ 6, 6, 6, 6, 6, 6, 6, 8, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
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MD_2603606962396995252223233
2024-08-16T15:14:14
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[ "CHON_888" ]
[ "DS_3td9plyix4ib_0" ]
2023-12-02T00:08:55
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CO_6177841355057727872492653
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
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2023
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
CH3NO
CH3NO
A3BCD
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MD_2464610594995880892303492
2024-08-16T15:31:07
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2023-12-02T00:08:55
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CO_1520810756319580974074253
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
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2023-12-01T19:09:12
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[ 0, 3 ]
2023
[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C4H9N3O2
C4H9N3O2
A9B4C3D2
[ 6, 6, 8, 6, 8, 7, 6, 7, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
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Gaussian
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MD_2603606962396995252223233
2024-08-16T15:02:28
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[ "CHON_1976" ]
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2023-12-02T00:08:55
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CO_9697726767701014814750574
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
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2023-12-01T19:09:12
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[ 0, 3 ]
2023
[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C4H7NO
C4H7NO
A7B4CD
[ 6, 6, 8, 6, 7, 6, 1, 1, 1, 1, 1, 1, 1 ]
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{"method_functional": "LDA_X,LDA_C_PZ_MOD", "hash": "10500838425331862170098664614164960912162757028601741222999727929590984920579409611454311813437634513199841661774951350377800553586872579303826663247208175", "id": "MD_1050083842533186217009866"}
MD_1050083842533186217009866
2024-08-16T15:24:47
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PO_8795628130195252089533619
null
null
null
[ "CHON_5187" ]
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2023-12-02T00:08:55
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CO_3806402431180009776345780
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
4
3,778
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3,778
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19,694,065.557605
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2023-12-01T19:09:12
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[ 0, 3 ]
2023
[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C6H11NO
C6H11NO
A11B6CD
[ 8, 6, 6, 6, 6, 6, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.3157894736842105, 0.5789473684210527, 0.05263157894736842, 0.05263157894736842 ]
4
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{"method_functional": "GGA_X_PBE,GGA_C_PBE", "hash": "3844258920615407798638305973794961000428670547998439385790406599982773686929127934435801969993719330887305507260500758815956792790819183586813316337455583", "id": "MD_3844258920615407798638305"}
MD_3844258920615407798638305
2024-08-16T15:41:36
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PO_1339402530915783719650082
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null
[ "CHON_1564" ]
[ "DS_3td9plyix4ib_0" ]
2023-12-02T00:08:55
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CO_9739685837730868500400711
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
4
3,778
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3,778
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3,778
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19,694,065.557605
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2023-12-01T19:09:12
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C6H8N2O
C6H8N2O
A8B6C2D
[ 8, 6, 6, 7, 6, 6, 6, 7, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.35294117647058826, 0.47058823529411764, 0.11764705882352941, 0.058823529411764705 ]
4
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Gaussian
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2024-08-16T15:18:17
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2023-12-02T00:08:55
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CO_1835681198395587153731788
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
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CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
CH3NO
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Gaussian
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2024-08-16T15:04:30
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2023-12-02T00:08:55
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CO_9142246897258738853372860
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C7H11NO
C7H11NO
A11B7CD
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Gaussian
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MD_2603606962396995252223233
2024-08-16T15:23:48
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2023-12-02T00:08:55
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CO_6548631764283044081419483
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
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2023-12-01T19:09:12
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2023
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C6H9NO2
C6H9NO2
A9B6C2D
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Gaussian
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MD_2603606962396995252223233
2024-08-16T14:37:57
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2023-12-02T00:08:55
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CO_1916164081341057010226873
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C5H8N2O
C5H8N2O
A8B5C2D
[ 7, 6, 6, 8, 7, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]
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Gaussian
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MD_2603606962396995252223233
2024-08-16T15:41:23
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2023-12-02T00:08:55
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CO_9571730288176269922358374
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C5H7NO2
C5H7NO2
A7B5C2D
[ 6, 6, 8, 6, 7, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1 ]
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4
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Octopus
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MD_1050083842533186217009866
2024-08-16T15:00:07
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2023-12-02T00:08:55
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CO_4908642586769644774119803
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
4
3,778
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19,694,065.557605
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2023-12-01T19:09:12
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C5H5NO
C5H5NO
A5B5CD
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2024-08-16T14:33:36
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CO_1789709818608587459666325
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C4H7NO3
C4H7NO3
A7B4C3D
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2024-08-16T14:58:00
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2023-12-02T00:08:55
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CO_6408608217015170563129399
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C6H9NO2
C6H9NO2
A9B6C2D
[ 6, 6, 8, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.3333333333333333, 0.5, 0.05555555555555555, 0.1111111111111111 ]
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2023-12-02T00:08:55
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CO_8359910638112971024985178
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
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3,778
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MIT
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C4H5N3O
C4H5N3O
A5B4C3D
[ 7, 6, 8, 7, 6, 6, 7, 6, 1, 1, 1, 1, 1 ]
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MD_2603606962396995252223233
2024-08-16T14:40:21
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2023-12-02T00:08:55
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CO_3994079122050531107654257
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
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MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
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DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
C7H7NO
C7H7NO
A7B7CD
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MD_2603606962396995252223233
2024-08-16T14:47:24
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[ "CHON_1297" ]
[ "DS_3td9plyix4ib_0" ]
2023-12-02T00:08:55
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CO_1583319322704209219857275
CHON_JCP_2020
[ "Berk Onat", "Christoph Ortner", "James R. Kermode" ]
This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.
[ "C", "H", "N", "O" ]
4
3,778
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19,694,065.557605
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2023-12-01T19:09:12
[ [ 1, 1, 1 ], [ 0, 0, 0 ] ]
[ 0, 3 ]
2023
[ 0.30420939464108504, 0.5042176645716177, 0.10354986768111148, 0.08802307310618591 ]
MIT
{'source-publication': 'https://doi.org/10.1063/5.0016005', 'source-data': 'https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets', 'other': None}
10.60732/c5e37779
12427665942540943692260093840004557363351959765797893114955294245232307404454574137477315941636871194392209692371064661313044494904803315075750303826757694
DS_3td9plyix4ib_0
CHON_JCP_2020__Onat-Ortner-Kermode__DS_3td9plyix4ib_0
End of preview. Expand in Data Studio

Dataset

CHON JCP 2020

Description

This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.

Additional details stored in dataset columns prepended with "dataset_".

Dataset authors

Berk Onat, Christoph Ortner, James R. Kermode

Publication

https://doi.org/10.1063/5.0016005

Original data link

https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets

License

MIT

Number of unique molecular configurations

5216

Number of atoms

96736

Elements included

C, H, N, O

Properties included

energy, atomic forces, cauchy stress

Cite this dataset

Onat, B., Ortner, C., and Kermode, J. R. CHON JCP 2020. ColabFit, 2023. https://doi.org/10.60732/c5e37779

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